methyl 5-amino-1-[6-(3-methylphenoxy)pyrimidin-4-yl]pyrazole-4-carboxylate

C16H15N5O3 — CID 850386

IUPACmethyl 5-amino-1-[6-(3-methylphenoxy)pyrimidin-4-yl]pyrazole-4-carboxylate
SMILESCOC(=O)c1cnn(-c2cc(Oc3cccc(C)c3)ncn2)c1N
InChIInChI=1S/C16H15N5O3/c1-10-4-3-5-11(6-10)24-14-7-13(18-9-19-14)21-15(17)12(8-20-21)16(22)23-2/h3-9H,17H2,1-2H3
InChIKeyNQCYJGRFCMPELE-UHFFFAOYSA-N
MW325.33 g/mol
LogP2.13
Rot. Bonds4

About methyl 5-amino-1-[6-(3-methylphenoxy)pyrimidin-4-yl]pyrazole-4-carboxylate

methyl 5-amino-1-[6-(3-methylphenoxy)pyrimidin-4-yl]pyrazole-4-carboxylate (PubChem CID 850386) has the molecular formula C16H15N5O3 and a molecular weight of 325.33 g/mol. Its IUPAC name is methyl 5-amino-1-[6-(3-methylphenoxy)pyrimidin-4-yl]pyrazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 5-amino-1-[6-(3-methylphenoxy)pyrimidin-4-yl]pyrazole-4-carboxylate
PubChem CID850386
Molecular FormulaC16H15N5O3
Molecular Weight325.33 g/mol
Exact Mass325.12
IUPAC Namemethyl 5-amino-1-[6-(3-methylphenoxy)pyrimidin-4-yl]pyrazole-4-carboxylate
SMILESCOC(=O)c1cnn(-c2cc(Oc3cccc(C)c3)ncn2)c1N
InChIInChI=1S/C16H15N5O3/c1-10-4-3-5-11(6-10)24-14-7-13(18-9-19-14)21-15(17)12(8-20-21)16(22)23-2/h3-9H,17H2,1-2H3
InChIKeyNQCYJGRFCMPELE-UHFFFAOYSA-N
XLogP2.13
TPSA105.15 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.33
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 5-amino-1-[6-(3-methylphenoxy)pyrimidin-4-yl]pyrazole-4-carboxylate?
The IUPAC name of methyl 5-amino-1-[6-(3-methylphenoxy)pyrimidin-4-yl]pyrazole-4-carboxylate (CID 850386) is methyl 5-amino-1-[6-(3-methylphenoxy)pyrimidin-4-yl]pyrazole-4-carboxylate.
What is the SMILES notation for methyl 5-amino-1-[6-(3-methylphenoxy)pyrimidin-4-yl]pyrazole-4-carboxylate?
The canonical SMILES for methyl 5-amino-1-[6-(3-methylphenoxy)pyrimidin-4-yl]pyrazole-4-carboxylate is COC(=O)c1cnn(-c2cc(Oc3cccc(C)c3)ncn2)c1N.
What is the InChIKey of methyl 5-amino-1-[6-(3-methylphenoxy)pyrimidin-4-yl]pyrazole-4-carboxylate?
The InChIKey is NQCYJGRFCMPELE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N5O3/c1-10-4-3-5-11(6-10)24-14-7-13(18-9-19-14)21-15(17)12(8-20-21)16(22)23-2/h3-9H,17H2,1-2H3.
What are the key properties of methyl 5-amino-1-[6-(3-methylphenoxy)pyrimidin-4-yl]pyrazole-4-carboxylate?
methyl 5-amino-1-[6-(3-methylphenoxy)pyrimidin-4-yl]pyrazole-4-carboxylate has a molecular weight of 325.33 g/mol, XLogP of 2.13, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-amino-1-[6-(3-methylphenoxy)pyrimidin-4-yl]pyrazole-4-carboxylate is sourced from PubChem (CID 850386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).